2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C16H18F3N5O4S — CID 155868723

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCNC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2S.C2HF3O2/c1-9-16-10(7-22-9)6-19-12(21)11(20)18-5-3-14(13(18)17-19)2-4-15-8-14;3-2(4,5)1(6)7/h7,15H,2-6,8H2,1H3;(H,6,7)
InChIKeyRPIZCETYKNXYBS-UHFFFAOYSA-N
MW433.41 g/mol
LogP0.49
Rot. Bonds2

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155868723) has the molecular formula C16H18F3N5O4S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155868723
Molecular FormulaC16H18F3N5O4S
Molecular Weight433.41 g/mol
Exact Mass433.10
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCNC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O2S.C2HF3O2/c1-9-16-10(7-22-9)6-19-12(21)11(20)18-5-3-14(13(18)17-19)2-4-15-8-14;3-2(4,5)1(6)7/h7,15H,2-6,8H2,1H3;(H,6,7)
InChIKeyRPIZCETYKNXYBS-UHFFFAOYSA-N
XLogP0.49
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155868723) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCNC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RPIZCETYKNXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S.C2HF3O2/c1-9-16-10(7-22-9)6-19-12(21)11(20)18-5-3-14(13(18)17-19)2-4-15-8-14;3-2(4,5)1(6)7/h7,15H,2-6,8H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 433.41 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).